USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 587 HIS HE2 : A 587 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD NoAdj-H: A 591 HIS HE2 : A 591 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD Single : A 568 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0.0552 USER MOD Single : A 572 SER OG : rot 180:sc= -0.133 USER MOD Single : A 573 TYR OH : rot 180:sc= 0 USER MOD Single : A 576 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 579 THR OG1 : rot 180:sc= 0 USER MOD Single : A 581 SER OG : rot 180:sc= 0 USER MOD Single : A 585 GLN :FLIP amide:sc= -2.08 F(o=-3.5!,f=-2.1) USER MOD Single : A 588 LYS NZ :NH3+ -166:sc= -0.625 (180deg=-1.18) USER MOD Single : A 590 THR OG1 : rot -22:sc= 1.15 USER MOD Single : A 592 THR OG1 : rot 180:sc= 0 USER MOD Single : A 595 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 565 -4.845 4.379 -10.736 1.00 0.00 N ATOM 2 CA ARG A 565 -4.794 5.579 -9.854 1.00 0.00 C ATOM 3 C ARG A 565 -5.574 5.363 -8.555 1.00 0.00 C ATOM 4 O ARG A 565 -5.066 5.643 -7.469 1.00 0.00 O ATOM 5 CB ARG A 565 -5.359 6.782 -10.617 1.00 0.00 C ATOM 6 CG ARG A 565 -4.294 7.778 -11.048 1.00 0.00 C ATOM 7 CD ARG A 565 -4.381 8.087 -12.534 1.00 0.00 C ATOM 8 NE ARG A 565 -3.653 9.304 -12.884 1.00 0.00 N ATOM 9 CZ ARG A 565 -3.266 9.607 -14.121 1.00 0.00 C ATOM 10 NH1 ARG A 565 -3.534 8.785 -15.128 1.00 0.00 N ATOM 11 NH2 ARG A 565 -2.608 10.735 -14.351 1.00 0.00 N ATOM 0 HA ARG A 565 -3.755 5.763 -9.580 1.00 0.00 H new ATOM 0 HB2 ARG A 565 -5.891 6.426 -11.499 1.00 0.00 H new ATOM 0 HB3 ARG A 565 -6.089 7.291 -9.988 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -4.406 8.700 -10.478 1.00 0.00 H new ATOM 0 HG3 ARG A 565 -3.307 7.378 -10.817 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -3.979 7.248 -13.103 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -5.427 8.195 -12.821 1.00 0.00 H new ATOM 0 HE ARG A 565 -3.428 9.960 -12.136 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -4.039 7.916 -14.956 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -3.235 9.023 -16.074 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -2.399 11.370 -13.580 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -2.311 10.968 -15.299 1.00 0.00 H new ATOM 27 N PRO A 566 -6.826 4.872 -8.645 1.00 0.00 N ATOM 28 CA PRO A 566 -7.674 4.632 -7.467 1.00 0.00 C ATOM 29 C PRO A 566 -7.147 3.511 -6.570 1.00 0.00 C ATOM 30 O PRO A 566 -7.844 2.529 -6.315 1.00 0.00 O ATOM 31 CB PRO A 566 -9.033 4.238 -8.066 1.00 0.00 C ATOM 32 CG PRO A 566 -8.965 4.632 -9.503 1.00 0.00 C ATOM 33 CD PRO A 566 -7.521 4.524 -9.892 1.00 0.00 C ATOM 0 HA PRO A 566 -7.713 5.511 -6.824 1.00 0.00 H new ATOM 0 HB2 PRO A 566 -9.213 3.168 -7.961 1.00 0.00 H new ATOM 0 HB3 PRO A 566 -9.849 4.750 -7.557 1.00 0.00 H new ATOM 0 HG2 PRO A 566 -9.585 3.978 -10.117 1.00 0.00 H new ATOM 0 HG3 PRO A 566 -9.333 5.648 -9.647 1.00 0.00 H new ATOM 0 HD2 PRO A 566 -7.267 3.520 -10.231 1.00 0.00 H new ATOM 0 HD3 PRO A 566 -7.267 5.208 -10.702 1.00 0.00 H new ATOM 41 N PHE A 567 -5.919 3.667 -6.084 1.00 0.00 N ATOM 42 CA PHE A 567 -5.311 2.672 -5.206 1.00 0.00 C ATOM 43 C PHE A 567 -4.747 3.334 -3.954 1.00 0.00 C ATOM 44 O PHE A 567 -3.928 4.246 -4.043 1.00 0.00 O ATOM 45 CB PHE A 567 -4.204 1.914 -5.943 1.00 0.00 C ATOM 46 CG PHE A 567 -4.689 1.183 -7.161 1.00 0.00 C ATOM 47 CD1 PHE A 567 -5.063 1.881 -8.296 1.00 0.00 C ATOM 48 CD2 PHE A 567 -4.773 -0.199 -7.170 1.00 0.00 C ATOM 49 CE1 PHE A 567 -5.512 1.214 -9.421 1.00 0.00 C ATOM 50 CE2 PHE A 567 -5.222 -0.873 -8.291 1.00 0.00 C ATOM 51 CZ PHE A 567 -5.592 -0.165 -9.417 1.00 0.00 C ATOM 0 H PHE A 567 -5.326 4.472 -6.283 1.00 0.00 H new ATOM 0 HA PHE A 567 -6.083 1.963 -4.907 1.00 0.00 H new ATOM 0 HB2 PHE A 567 -3.426 2.618 -6.237 1.00 0.00 H new ATOM 0 HB3 PHE A 567 -3.746 1.200 -5.259 1.00 0.00 H new ATOM 0 HD1 PHE A 567 -5.003 2.959 -8.303 1.00 0.00 H new ATOM 0 HD2 PHE A 567 -4.485 -0.757 -6.291 1.00 0.00 H new ATOM 0 HE1 PHE A 567 -5.800 1.770 -10.301 1.00 0.00 H new ATOM 0 HE2 PHE A 567 -5.283 -1.951 -8.286 1.00 0.00 H new ATOM 0 HZ PHE A 567 -5.944 -0.689 -10.294 1.00 0.00 H new ATOM 61 N MET A 568 -5.190 2.875 -2.789 1.00 0.00 N ATOM 62 CA MET A 568 -4.721 3.435 -1.526 1.00 0.00 C ATOM 63 C MET A 568 -4.676 2.370 -0.435 1.00 0.00 C ATOM 64 O MET A 568 -5.666 1.684 -0.183 1.00 0.00 O ATOM 65 CB MET A 568 -5.622 4.593 -1.091 1.00 0.00 C ATOM 66 CG MET A 568 -7.093 4.221 -0.982 1.00 0.00 C ATOM 67 SD MET A 568 -7.915 4.156 -2.585 1.00 0.00 S ATOM 68 CE MET A 568 -8.953 2.711 -2.373 1.00 0.00 C ATOM 0 H MET A 568 -5.870 2.121 -2.692 1.00 0.00 H new ATOM 0 HA MET A 568 -3.709 3.809 -1.680 1.00 0.00 H new ATOM 0 HB2 MET A 568 -5.279 4.965 -0.126 1.00 0.00 H new ATOM 0 HB3 MET A 568 -5.516 5.411 -1.804 1.00 0.00 H new ATOM 0 HG2 MET A 568 -7.183 3.251 -0.493 1.00 0.00 H new ATOM 0 HG3 MET A 568 -7.601 4.947 -0.347 1.00 0.00 H new ATOM 0 HE1 MET A 568 -9.527 2.538 -3.284 1.00 0.00 H new ATOM 0 HE2 MET A 568 -8.329 1.842 -2.167 1.00 0.00 H new ATOM 0 HE3 MET A 568 -9.636 2.873 -1.539 1.00 0.00 H new ATOM 78 N CYS A 569 -3.523 2.241 0.216 1.00 0.00 N ATOM 79 CA CYS A 569 -3.362 1.263 1.286 1.00 0.00 C ATOM 80 C CYS A 569 -4.341 1.574 2.422 1.00 0.00 C ATOM 81 O CYS A 569 -4.614 2.740 2.710 1.00 0.00 O ATOM 82 CB CYS A 569 -1.901 1.243 1.775 1.00 0.00 C ATOM 83 SG CYS A 569 -1.580 2.199 3.277 1.00 0.00 S ATOM 0 H CYS A 569 -2.691 2.798 0.022 1.00 0.00 H new ATOM 0 HA CYS A 569 -3.592 0.266 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 569 -1.608 0.208 1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 569 -1.262 1.623 0.978 1.00 0.00 H new ATOM 88 N THR A 570 -4.892 0.534 3.042 1.00 0.00 N ATOM 89 CA THR A 570 -5.868 0.719 4.116 1.00 0.00 C ATOM 90 C THR A 570 -5.240 0.639 5.507 1.00 0.00 C ATOM 91 O THR A 570 -5.956 0.584 6.507 1.00 0.00 O ATOM 92 CB THR A 570 -6.983 -0.320 3.995 1.00 0.00 C ATOM 93 OG1 THR A 570 -6.493 -1.520 3.421 1.00 0.00 O ATOM 94 CG2 THR A 570 -8.150 0.150 3.152 1.00 0.00 C ATOM 0 H THR A 570 -4.682 -0.440 2.822 1.00 0.00 H new ATOM 0 HA THR A 570 -6.276 1.723 4.003 1.00 0.00 H new ATOM 0 HB THR A 570 -7.334 -0.486 5.013 1.00 0.00 H new ATOM 0 HG1 THR A 570 -7.222 -2.172 3.354 1.00 0.00 H new ATOM 0 HG21 THR A 570 -8.906 -0.634 3.107 1.00 0.00 H new ATOM 0 HG22 THR A 570 -8.583 1.046 3.597 1.00 0.00 H new ATOM 0 HG23 THR A 570 -7.803 0.377 2.144 1.00 0.00 H new ATOM 102 N TRP A 571 -3.911 0.627 5.581 1.00 0.00 N ATOM 103 CA TRP A 571 -3.225 0.548 6.871 1.00 0.00 C ATOM 104 C TRP A 571 -3.805 1.542 7.878 1.00 0.00 C ATOM 105 O TRP A 571 -4.602 2.410 7.522 1.00 0.00 O ATOM 106 CB TRP A 571 -1.726 0.786 6.698 1.00 0.00 C ATOM 107 CG TRP A 571 -0.950 -0.490 6.622 1.00 0.00 C ATOM 108 CD1 TRP A 571 0.155 -0.827 7.348 1.00 0.00 C ATOM 109 CD2 TRP A 571 -1.232 -1.606 5.774 1.00 0.00 C ATOM 110 NE1 TRP A 571 0.576 -2.089 7.004 1.00 0.00 N ATOM 111 CE2 TRP A 571 -0.259 -2.586 6.037 1.00 0.00 C ATOM 112 CE3 TRP A 571 -2.215 -1.871 4.816 1.00 0.00 C ATOM 113 CZ2 TRP A 571 -0.244 -3.811 5.377 1.00 0.00 C ATOM 114 CZ3 TRP A 571 -2.197 -3.083 4.163 1.00 0.00 C ATOM 115 CH2 TRP A 571 -1.220 -4.040 4.445 1.00 0.00 C ATOM 0 H TRP A 571 -3.291 0.670 4.772 1.00 0.00 H new ATOM 0 HA TRP A 571 -3.381 -0.457 7.264 1.00 0.00 H new ATOM 0 HB2 TRP A 571 -1.556 1.366 5.791 1.00 0.00 H new ATOM 0 HB3 TRP A 571 -1.357 1.383 7.532 1.00 0.00 H new ATOM 0 HD1 TRP A 571 0.629 -0.195 8.084 1.00 0.00 H new ATOM 0 HE1 TRP A 571 1.378 -2.576 7.403 1.00 0.00 H new ATOM 0 HE3 TRP A 571 -2.975 -1.138 4.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 571 0.510 -4.554 5.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 571 -2.951 -3.297 3.420 1.00 0.00 H new ATOM 0 HH2 TRP A 571 -1.235 -4.982 3.916 1.00 0.00 H new ATOM 126 N SER A 572 -3.409 1.392 9.139 1.00 0.00 N ATOM 127 CA SER A 572 -3.896 2.257 10.209 1.00 0.00 C ATOM 128 C SER A 572 -3.617 3.730 9.919 1.00 0.00 C ATOM 129 O SER A 572 -4.498 4.575 10.071 1.00 0.00 O ATOM 130 CB SER A 572 -3.254 1.861 11.539 1.00 0.00 C ATOM 131 OG SER A 572 -1.891 2.247 11.583 1.00 0.00 O ATOM 0 H SER A 572 -2.750 0.677 9.445 1.00 0.00 H new ATOM 0 HA SER A 572 -4.976 2.127 10.270 1.00 0.00 H new ATOM 0 HB2 SER A 572 -3.795 2.330 12.361 1.00 0.00 H new ATOM 0 HB3 SER A 572 -3.334 0.783 11.678 1.00 0.00 H new ATOM 0 HG SER A 572 -1.504 1.984 12.444 1.00 0.00 H new ATOM 137 N TYR A 573 -2.391 4.035 9.508 1.00 0.00 N ATOM 138 CA TYR A 573 -2.014 5.413 9.210 1.00 0.00 C ATOM 139 C TYR A 573 -0.758 5.471 8.349 1.00 0.00 C ATOM 140 O TYR A 573 0.348 5.659 8.857 1.00 0.00 O ATOM 141 CB TYR A 573 -1.791 6.193 10.508 1.00 0.00 C ATOM 142 CG TYR A 573 -2.108 7.667 10.393 1.00 0.00 C ATOM 143 CD1 TYR A 573 -1.324 8.506 9.610 1.00 0.00 C ATOM 144 CD2 TYR A 573 -3.190 8.219 11.066 1.00 0.00 C ATOM 145 CE1 TYR A 573 -1.610 9.854 9.503 1.00 0.00 C ATOM 146 CE2 TYR A 573 -3.482 9.566 10.964 1.00 0.00 C ATOM 147 CZ TYR A 573 -2.690 10.378 10.181 1.00 0.00 C ATOM 148 OH TYR A 573 -2.978 11.720 10.076 1.00 0.00 O ATOM 0 H TYR A 573 -1.645 3.352 9.374 1.00 0.00 H new ATOM 0 HA TYR A 573 -2.831 5.868 8.651 1.00 0.00 H new ATOM 0 HB2 TYR A 573 -2.408 5.758 11.294 1.00 0.00 H new ATOM 0 HB3 TYR A 573 -0.752 6.077 10.818 1.00 0.00 H new ATOM 0 HD1 TYR A 573 -0.478 8.098 9.077 1.00 0.00 H new ATOM 0 HD2 TYR A 573 -3.814 7.585 11.679 1.00 0.00 H new ATOM 0 HE1 TYR A 573 -0.991 10.493 8.891 1.00 0.00 H new ATOM 0 HE2 TYR A 573 -4.326 9.980 11.495 1.00 0.00 H new ATOM 0 HH TYR A 573 -3.770 11.928 10.614 1.00 0.00 H new ATOM 158 N CYS A 574 -0.937 5.314 7.043 1.00 0.00 N ATOM 159 CA CYS A 574 0.180 5.354 6.106 1.00 0.00 C ATOM 160 C CYS A 574 0.240 6.703 5.398 1.00 0.00 C ATOM 161 O CYS A 574 1.291 7.343 5.345 1.00 0.00 O ATOM 162 CB CYS A 574 0.042 4.233 5.077 1.00 0.00 C ATOM 163 SG CYS A 574 1.333 4.223 3.809 1.00 0.00 S ATOM 0 H CYS A 574 -1.846 5.158 6.608 1.00 0.00 H new ATOM 0 HA CYS A 574 1.104 5.214 6.667 1.00 0.00 H new ATOM 0 HB2 CYS A 574 0.052 3.275 5.597 1.00 0.00 H new ATOM 0 HB3 CYS A 574 -0.929 4.321 4.590 1.00 0.00 H new ATOM 168 N GLY A 575 -0.896 7.127 4.855 1.00 0.00 N ATOM 169 CA GLY A 575 -0.956 8.395 4.154 1.00 0.00 C ATOM 170 C GLY A 575 -0.178 8.378 2.853 1.00 0.00 C ATOM 171 O GLY A 575 0.655 9.251 2.610 1.00 0.00 O ATOM 0 H GLY A 575 -1.777 6.614 4.888 1.00 0.00 H new ATOM 0 HA2 GLY A 575 -1.997 8.643 3.947 1.00 0.00 H new ATOM 0 HA3 GLY A 575 -0.563 9.181 4.798 1.00 0.00 H new ATOM 175 N LYS A 576 -0.450 7.383 2.012 1.00 0.00 N ATOM 176 CA LYS A 576 0.230 7.263 0.733 1.00 0.00 C ATOM 177 C LYS A 576 -0.673 6.606 -0.305 1.00 0.00 C ATOM 178 O LYS A 576 -1.181 5.505 -0.093 1.00 0.00 O ATOM 179 CB LYS A 576 1.521 6.458 0.889 1.00 0.00 C ATOM 180 CG LYS A 576 2.550 6.745 -0.193 1.00 0.00 C ATOM 181 CD LYS A 576 3.260 5.477 -0.638 1.00 0.00 C ATOM 182 CE LYS A 576 4.726 5.737 -0.944 1.00 0.00 C ATOM 183 NZ LYS A 576 5.485 4.472 -1.147 1.00 0.00 N ATOM 0 H LYS A 576 -1.136 6.651 2.196 1.00 0.00 H new ATOM 0 HA LYS A 576 0.478 8.267 0.387 1.00 0.00 H new ATOM 0 HB2 LYS A 576 1.960 6.675 1.863 1.00 0.00 H new ATOM 0 HB3 LYS A 576 1.280 5.395 0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 576 2.059 7.208 -1.049 1.00 0.00 H new ATOM 0 HG3 LYS A 576 3.282 7.461 0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 576 3.179 4.720 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 576 2.768 5.075 -1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 576 4.806 6.355 -1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 576 5.173 6.301 -0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 576 6.480 4.693 -1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 576 5.431 3.892 -0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 576 5.075 3.945 -1.945 1.00 0.00 H new ATOM 197 N ARG A 577 -0.869 7.289 -1.428 1.00 0.00 N ATOM 198 CA ARG A 577 -1.710 6.772 -2.500 1.00 0.00 C ATOM 199 C ARG A 577 -0.889 5.936 -3.476 1.00 0.00 C ATOM 200 O ARG A 577 0.340 6.000 -3.482 1.00 0.00 O ATOM 201 CB ARG A 577 -2.402 7.920 -3.237 1.00 0.00 C ATOM 202 CG ARG A 577 -3.864 8.083 -2.859 1.00 0.00 C ATOM 203 CD ARG A 577 -4.640 8.823 -3.937 1.00 0.00 C ATOM 204 NE ARG A 577 -6.034 9.041 -3.558 1.00 0.00 N ATOM 205 CZ ARG A 577 -6.986 8.117 -3.665 1.00 0.00 C ATOM 206 NH1 ARG A 577 -6.700 6.910 -4.137 1.00 0.00 N ATOM 207 NH2 ARG A 577 -8.228 8.401 -3.299 1.00 0.00 N ATOM 0 H ARG A 577 -0.456 8.202 -1.619 1.00 0.00 H new ATOM 0 HA ARG A 577 -2.472 6.132 -2.056 1.00 0.00 H new ATOM 0 HB2 ARG A 577 -1.873 8.849 -3.025 1.00 0.00 H new ATOM 0 HB3 ARG A 577 -2.329 7.749 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 577 -4.310 7.102 -2.697 1.00 0.00 H new ATOM 0 HG3 ARG A 577 -3.939 8.627 -1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 577 -4.163 9.784 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 577 -4.602 8.254 -4.866 1.00 0.00 H new ATOM 0 HE ARG A 577 -6.293 9.956 -3.189 1.00 0.00 H new ATOM 0 HH11 ARG A 577 -5.746 6.686 -4.420 1.00 0.00 H new ATOM 0 HH12 ARG A 577 -7.434 6.206 -4.216 1.00 0.00 H new ATOM 0 HH21 ARG A 577 -8.454 9.327 -2.936 1.00 0.00 H new ATOM 0 HH22 ARG A 577 -8.958 7.693 -3.381 1.00 0.00 H new ATOM 221 N PHE A 578 -1.576 5.143 -4.291 1.00 0.00 N ATOM 222 CA PHE A 578 -0.908 4.285 -5.260 1.00 0.00 C ATOM 223 C PHE A 578 -1.630 4.295 -6.602 1.00 0.00 C ATOM 224 O PHE A 578 -2.784 4.712 -6.697 1.00 0.00 O ATOM 225 CB PHE A 578 -0.829 2.857 -4.724 1.00 0.00 C ATOM 226 CG PHE A 578 -0.174 2.764 -3.378 1.00 0.00 C ATOM 227 CD1 PHE A 578 -0.874 3.082 -2.226 1.00 0.00 C ATOM 228 CD2 PHE A 578 1.144 2.360 -3.267 1.00 0.00 C ATOM 229 CE1 PHE A 578 -0.268 2.999 -0.988 1.00 0.00 C ATOM 230 CE2 PHE A 578 1.756 2.274 -2.034 1.00 0.00 C ATOM 231 CZ PHE A 578 1.049 2.593 -0.891 1.00 0.00 C ATOM 0 H PHE A 578 -2.594 5.077 -4.299 1.00 0.00 H new ATOM 0 HA PHE A 578 0.099 4.673 -5.415 1.00 0.00 H new ATOM 0 HB2 PHE A 578 -1.836 2.444 -4.660 1.00 0.00 H new ATOM 0 HB3 PHE A 578 -0.276 2.240 -5.433 1.00 0.00 H new ATOM 0 HD1 PHE A 578 -1.904 3.398 -2.297 1.00 0.00 H new ATOM 0 HD2 PHE A 578 1.701 2.109 -4.157 1.00 0.00 H new ATOM 0 HE1 PHE A 578 -0.823 3.251 -0.096 1.00 0.00 H new ATOM 0 HE2 PHE A 578 2.786 1.958 -1.962 1.00 0.00 H new ATOM 0 HZ PHE A 578 1.525 2.525 0.076 1.00 0.00 H new ATOM 241 N THR A 579 -0.938 3.829 -7.636 1.00 0.00 N ATOM 242 CA THR A 579 -1.505 3.776 -8.977 1.00 0.00 C ATOM 243 C THR A 579 -1.772 2.334 -9.403 1.00 0.00 C ATOM 244 O THR A 579 -2.529 2.087 -10.341 1.00 0.00 O ATOM 245 CB THR A 579 -0.562 4.448 -9.976 1.00 0.00 C ATOM 246 OG1 THR A 579 -0.156 5.721 -9.505 1.00 0.00 O ATOM 247 CG2 THR A 579 -1.177 4.640 -11.346 1.00 0.00 C ATOM 0 H THR A 579 0.019 3.482 -7.570 1.00 0.00 H new ATOM 0 HA THR A 579 -2.454 4.311 -8.964 1.00 0.00 H new ATOM 0 HB THR A 579 0.288 3.772 -10.069 1.00 0.00 H new ATOM 0 HG1 THR A 579 0.448 6.134 -10.157 1.00 0.00 H new ATOM 0 HG21 THR A 579 -0.455 5.122 -12.005 1.00 0.00 H new ATOM 0 HG22 THR A 579 -1.455 3.670 -11.759 1.00 0.00 H new ATOM 0 HG23 THR A 579 -2.065 5.266 -11.262 1.00 0.00 H new ATOM 255 N ARG A 580 -1.146 1.383 -8.711 1.00 0.00 N ATOM 256 CA ARG A 580 -1.322 -0.029 -9.027 1.00 0.00 C ATOM 257 C ARG A 580 -1.427 -0.858 -7.753 1.00 0.00 C ATOM 258 O ARG A 580 -0.752 -0.579 -6.762 1.00 0.00 O ATOM 259 CB ARG A 580 -0.156 -0.533 -9.879 1.00 0.00 C ATOM 260 CG ARG A 580 0.031 0.237 -11.177 1.00 0.00 C ATOM 261 CD ARG A 580 -0.860 -0.307 -12.281 1.00 0.00 C ATOM 262 NE ARG A 580 -0.140 -1.221 -13.164 1.00 0.00 N ATOM 263 CZ ARG A 580 -0.545 -1.541 -14.391 1.00 0.00 C ATOM 264 NH1 ARG A 580 -1.664 -1.025 -14.885 1.00 0.00 N ATOM 265 NH2 ARG A 580 0.171 -2.380 -15.128 1.00 0.00 N ATOM 0 H ARG A 580 -0.515 1.566 -7.931 1.00 0.00 H new ATOM 0 HA ARG A 580 -2.248 -0.137 -9.591 1.00 0.00 H new ATOM 0 HB2 ARG A 580 0.762 -0.471 -9.295 1.00 0.00 H new ATOM 0 HB3 ARG A 580 -0.316 -1.586 -10.111 1.00 0.00 H new ATOM 0 HG2 ARG A 580 -0.195 1.291 -11.012 1.00 0.00 H new ATOM 0 HG3 ARG A 580 1.074 0.179 -11.488 1.00 0.00 H new ATOM 0 HD2 ARG A 580 -1.711 -0.825 -11.838 1.00 0.00 H new ATOM 0 HD3 ARG A 580 -1.260 0.522 -12.865 1.00 0.00 H new ATOM 0 HE ARG A 580 0.725 -1.639 -12.820 1.00 0.00 H new ATOM 0 HH11 ARG A 580 -2.219 -0.379 -14.324 1.00 0.00 H new ATOM 0 HH12 ARG A 580 -1.969 -1.274 -15.826 1.00 0.00 H new ATOM 0 HH21 ARG A 580 1.032 -2.780 -14.754 1.00 0.00 H new ATOM 0 HH22 ARG A 580 -0.139 -2.625 -16.068 1.00 0.00 H new ATOM 279 N SER A 581 -2.276 -1.879 -7.785 1.00 0.00 N ATOM 280 CA SER A 581 -2.465 -2.748 -6.631 1.00 0.00 C ATOM 281 C SER A 581 -1.157 -3.430 -6.246 1.00 0.00 C ATOM 282 O SER A 581 -0.872 -3.621 -5.064 1.00 0.00 O ATOM 283 CB SER A 581 -3.534 -3.801 -6.926 1.00 0.00 C ATOM 284 OG SER A 581 -3.176 -4.595 -8.043 1.00 0.00 O ATOM 0 H SER A 581 -2.843 -2.124 -8.596 1.00 0.00 H new ATOM 0 HA SER A 581 -2.795 -2.132 -5.794 1.00 0.00 H new ATOM 0 HB2 SER A 581 -3.671 -4.438 -6.052 1.00 0.00 H new ATOM 0 HB3 SER A 581 -4.489 -3.311 -7.116 1.00 0.00 H new ATOM 0 HG SER A 581 -3.876 -5.261 -8.209 1.00 0.00 H new ATOM 290 N ASP A 582 -0.365 -3.794 -7.252 1.00 0.00 N ATOM 291 CA ASP A 582 0.914 -4.461 -7.022 1.00 0.00 C ATOM 292 C ASP A 582 1.773 -3.675 -6.040 1.00 0.00 C ATOM 293 O ASP A 582 2.500 -4.256 -5.234 1.00 0.00 O ATOM 294 CB ASP A 582 1.664 -4.638 -8.344 1.00 0.00 C ATOM 295 CG ASP A 582 1.393 -5.984 -8.987 1.00 0.00 C ATOM 296 OD1 ASP A 582 1.873 -7.005 -8.453 1.00 0.00 O ATOM 297 OD2 ASP A 582 0.700 -6.016 -10.026 1.00 0.00 O ATOM 0 H ASP A 582 -0.587 -3.638 -8.235 1.00 0.00 H new ATOM 0 HA ASP A 582 0.710 -5.441 -6.591 1.00 0.00 H new ATOM 0 HB2 ASP A 582 1.373 -3.845 -9.032 1.00 0.00 H new ATOM 0 HB3 ASP A 582 2.734 -4.531 -8.168 1.00 0.00 H new ATOM 302 N GLU A 583 1.678 -2.353 -6.102 1.00 0.00 N ATOM 303 CA GLU A 583 2.440 -1.495 -5.206 1.00 0.00 C ATOM 304 C GLU A 583 2.116 -1.808 -3.765 1.00 0.00 C ATOM 305 O GLU A 583 3.004 -2.091 -2.972 1.00 0.00 O ATOM 306 CB GLU A 583 2.146 -0.027 -5.487 1.00 0.00 C ATOM 307 CG GLU A 583 3.350 0.877 -5.278 1.00 0.00 C ATOM 308 CD GLU A 583 4.553 0.448 -6.095 1.00 0.00 C ATOM 309 OE1 GLU A 583 4.427 0.359 -7.334 1.00 0.00 O ATOM 310 OE2 GLU A 583 5.620 0.200 -5.495 1.00 0.00 O ATOM 0 H GLU A 583 1.082 -1.853 -6.762 1.00 0.00 H new ATOM 0 HA GLU A 583 3.499 -1.685 -5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 583 1.796 0.076 -6.514 1.00 0.00 H new ATOM 0 HB3 GLU A 583 1.334 0.305 -4.839 1.00 0.00 H new ATOM 0 HG2 GLU A 583 3.082 1.900 -5.543 1.00 0.00 H new ATOM 0 HG3 GLU A 583 3.617 0.881 -4.221 1.00 0.00 H new ATOM 317 N LEU A 584 0.842 -1.754 -3.431 1.00 0.00 N ATOM 318 CA LEU A 584 0.415 -2.028 -2.071 1.00 0.00 C ATOM 319 C LEU A 584 0.929 -3.380 -1.599 1.00 0.00 C ATOM 320 O LEU A 584 1.304 -3.533 -0.441 1.00 0.00 O ATOM 321 CB LEU A 584 -1.109 -1.974 -1.962 1.00 0.00 C ATOM 322 CG LEU A 584 -1.716 -0.572 -2.024 1.00 0.00 C ATOM 323 CD1 LEU A 584 -1.700 -0.045 -3.450 1.00 0.00 C ATOM 324 CD2 LEU A 584 -3.133 -0.584 -1.474 1.00 0.00 C ATOM 0 H LEU A 584 0.087 -1.524 -4.078 1.00 0.00 H new ATOM 0 HA LEU A 584 0.838 -1.257 -1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 584 -1.536 -2.574 -2.766 1.00 0.00 H new ATOM 0 HB3 LEU A 584 -1.407 -2.441 -1.023 1.00 0.00 H new ATOM 0 HG LEU A 584 -1.112 0.094 -1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 584 -2.136 0.954 -3.474 1.00 0.00 H new ATOM 0 HD12 LEU A 584 -0.672 -0.001 -3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 584 -2.280 -0.710 -4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 584 -3.552 0.421 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 584 -3.747 -1.263 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 584 -3.118 -0.919 -0.437 1.00 0.00 H new ATOM 336 N GLN A 585 0.966 -4.356 -2.496 1.00 0.00 N ATOM 337 CA GLN A 585 1.459 -5.675 -2.136 1.00 0.00 C ATOM 338 C GLN A 585 2.905 -5.577 -1.664 1.00 0.00 C ATOM 339 O GLN A 585 3.241 -5.989 -0.555 1.00 0.00 O ATOM 340 CB GLN A 585 1.356 -6.631 -3.326 1.00 0.00 C ATOM 341 CG GLN A 585 0.090 -7.473 -3.320 1.00 0.00 C ATOM 342 CD GLN A 585 -0.719 -7.325 -4.594 1.00 0.00 C ATOM 343 OE1 GLN A 585 -0.854 -6.093 -5.070 1.00 0.00 O flip ATOM 344 NE2 GLN A 585 -1.217 -8.308 -5.144 1.00 0.00 N flip ATOM 0 H GLN A 585 0.664 -4.260 -3.466 1.00 0.00 H new ATOM 0 HA GLN A 585 0.845 -6.068 -1.325 1.00 0.00 H new ATOM 0 HB2 GLN A 585 1.395 -6.054 -4.250 1.00 0.00 H new ATOM 0 HB3 GLN A 585 2.223 -7.292 -3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 585 0.357 -8.521 -3.184 1.00 0.00 H new ATOM 0 HG3 GLN A 585 -0.527 -7.188 -2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 585 -1.088 -9.237 -4.743 1.00 0.00 H new ATOM 0 HE22 GLN A 585 -1.759 -8.193 -6.001 1.00 0.00 H new ATOM 353 N ARG A 586 3.754 -5.023 -2.522 1.00 0.00 N ATOM 354 CA ARG A 586 5.164 -4.859 -2.210 1.00 0.00 C ATOM 355 C ARG A 586 5.408 -3.755 -1.183 1.00 0.00 C ATOM 356 O ARG A 586 6.220 -3.920 -0.273 1.00 0.00 O ATOM 357 CB ARG A 586 5.956 -4.569 -3.477 1.00 0.00 C ATOM 358 CG ARG A 586 5.634 -3.223 -4.107 1.00 0.00 C ATOM 359 CD ARG A 586 6.451 -2.985 -5.366 1.00 0.00 C ATOM 360 NE ARG A 586 7.568 -2.073 -5.129 1.00 0.00 N ATOM 361 CZ ARG A 586 8.625 -1.970 -5.932 1.00 0.00 C ATOM 362 NH1 ARG A 586 8.712 -2.719 -7.025 1.00 0.00 N ATOM 363 NH2 ARG A 586 9.596 -1.115 -5.643 1.00 0.00 N ATOM 0 H ARG A 586 3.486 -4.679 -3.444 1.00 0.00 H new ATOM 0 HA ARG A 586 5.504 -5.797 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 586 7.020 -4.606 -3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 586 5.761 -5.356 -4.205 1.00 0.00 H new ATOM 0 HG2 ARG A 586 4.572 -3.178 -4.348 1.00 0.00 H new ATOM 0 HG3 ARG A 586 5.832 -2.428 -3.388 1.00 0.00 H new ATOM 0 HD2 ARG A 586 6.832 -3.937 -5.736 1.00 0.00 H new ATOM 0 HD3 ARG A 586 5.807 -2.575 -6.144 1.00 0.00 H new ATOM 0 HE ARG A 586 7.536 -1.480 -4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 586 7.967 -3.377 -7.253 1.00 0.00 H new ATOM 0 HH12 ARG A 586 9.524 -2.636 -7.637 1.00 0.00 H new ATOM 0 HH21 ARG A 586 9.533 -0.536 -4.806 1.00 0.00 H new ATOM 0 HH22 ARG A 586 10.406 -1.036 -6.258 1.00 0.00 H new ATOM 377 N HIS A 587 4.716 -2.622 -1.327 1.00 0.00 N ATOM 378 CA HIS A 587 4.896 -1.517 -0.395 1.00 0.00 C ATOM 379 C HIS A 587 4.480 -1.955 0.998 1.00 0.00 C ATOM 380 O HIS A 587 5.255 -1.853 1.949 1.00 0.00 O ATOM 381 CB HIS A 587 4.104 -0.280 -0.844 1.00 0.00 C ATOM 382 CG HIS A 587 3.338 0.382 0.258 1.00 0.00 C ATOM 383 ND1 HIS A 587 3.844 1.382 1.058 1.00 0.00 N ATOM 384 CD2 HIS A 587 2.080 0.148 0.697 1.00 0.00 C ATOM 385 CE1 HIS A 587 2.896 1.715 1.945 1.00 0.00 C ATOM 386 NE2 HIS A 587 1.803 0.996 1.768 1.00 0.00 N ATOM 0 H HIS A 587 4.037 -2.451 -2.069 1.00 0.00 H new ATOM 0 HA HIS A 587 5.950 -1.238 -0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 587 4.794 0.443 -1.279 1.00 0.00 H new ATOM 0 HB3 HIS A 587 3.409 -0.572 -1.632 1.00 0.00 H new ATOM 0 HD1 HIS A 587 4.774 1.795 0.988 1.00 0.00 H new ATOM 0 HD2 HIS A 587 1.398 -0.580 0.283 1.00 0.00 H new ATOM 0 HE1 HIS A 587 3.011 2.473 2.706 1.00 0.00 H new ATOM 394 N LYS A 588 3.260 -2.472 1.111 1.00 0.00 N ATOM 395 CA LYS A 588 2.773 -2.954 2.391 1.00 0.00 C ATOM 396 C LYS A 588 3.719 -4.034 2.906 1.00 0.00 C ATOM 397 O LYS A 588 3.909 -4.200 4.111 1.00 0.00 O ATOM 398 CB LYS A 588 1.347 -3.501 2.265 1.00 0.00 C ATOM 399 CG LYS A 588 1.271 -4.961 1.837 1.00 0.00 C ATOM 400 CD LYS A 588 -0.129 -5.336 1.380 1.00 0.00 C ATOM 401 CE LYS A 588 -0.395 -6.823 1.557 1.00 0.00 C ATOM 402 NZ LYS A 588 -0.370 -7.551 0.258 1.00 0.00 N ATOM 0 H LYS A 588 2.600 -2.566 0.339 1.00 0.00 H new ATOM 0 HA LYS A 588 2.745 -2.126 3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 588 0.841 -3.389 3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 588 0.800 -2.894 1.543 1.00 0.00 H new ATOM 0 HG2 LYS A 588 1.979 -5.141 1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 588 1.567 -5.601 2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 588 -0.863 -4.764 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 588 -0.255 -5.065 0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 588 0.353 -7.248 2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 588 -1.365 -6.964 2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 588 -0.783 -8.498 0.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 588 -0.923 -7.022 -0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 588 0.613 -7.642 -0.070 1.00 0.00 H new ATOM 416 N ARG A 589 4.317 -4.757 1.958 1.00 0.00 N ATOM 417 CA ARG A 589 5.263 -5.823 2.265 1.00 0.00 C ATOM 418 C ARG A 589 6.313 -5.349 3.265 1.00 0.00 C ATOM 419 O ARG A 589 6.830 -6.134 4.060 1.00 0.00 O ATOM 420 CB ARG A 589 5.949 -6.307 0.987 1.00 0.00 C ATOM 421 CG ARG A 589 6.122 -7.816 0.923 1.00 0.00 C ATOM 422 CD ARG A 589 4.787 -8.536 1.030 1.00 0.00 C ATOM 423 NE ARG A 589 4.690 -9.650 0.089 1.00 0.00 N ATOM 424 CZ ARG A 589 3.790 -10.626 0.188 1.00 0.00 C ATOM 425 NH1 ARG A 589 2.912 -10.630 1.183 1.00 0.00 N ATOM 426 NH2 ARG A 589 3.770 -11.601 -0.711 1.00 0.00 N ATOM 0 H ARG A 589 4.158 -4.618 0.960 1.00 0.00 H new ATOM 0 HA ARG A 589 4.708 -6.649 2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 589 5.367 -5.980 0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 589 6.928 -5.834 0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 589 6.609 -8.088 -0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 589 6.778 -8.142 1.730 1.00 0.00 H new ATOM 0 HD2 ARG A 589 4.656 -8.907 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 589 3.978 -7.830 0.841 1.00 0.00 H new ATOM 0 HE ARG A 589 5.350 -9.682 -0.688 1.00 0.00 H new ATOM 0 HH11 ARG A 589 2.924 -9.883 1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 589 2.225 -11.380 1.254 1.00 0.00 H new ATOM 0 HH21 ARG A 589 4.444 -11.602 -1.477 1.00 0.00 H new ATOM 0 HH22 ARG A 589 3.081 -12.349 -0.636 1.00 0.00 H new ATOM 440 N THR A 590 6.621 -4.056 3.217 1.00 0.00 N ATOM 441 CA THR A 590 7.608 -3.470 4.117 1.00 0.00 C ATOM 442 C THR A 590 6.991 -2.345 4.941 1.00 0.00 C ATOM 443 O THR A 590 7.681 -1.413 5.354 1.00 0.00 O ATOM 444 CB THR A 590 8.802 -2.940 3.322 1.00 0.00 C ATOM 445 OG1 THR A 590 9.706 -2.255 4.171 1.00 0.00 O ATOM 446 CG2 THR A 590 8.407 -1.992 2.210 1.00 0.00 C ATOM 0 H THR A 590 6.201 -3.394 2.564 1.00 0.00 H new ATOM 0 HA THR A 590 7.951 -4.249 4.798 1.00 0.00 H new ATOM 0 HB THR A 590 9.268 -3.820 2.879 1.00 0.00 H new ATOM 0 HG1 THR A 590 9.238 -1.966 4.982 1.00 0.00 H new ATOM 0 HG21 THR A 590 9.301 -1.653 1.686 1.00 0.00 H new ATOM 0 HG22 THR A 590 7.749 -2.507 1.510 1.00 0.00 H new ATOM 0 HG23 THR A 590 7.886 -1.132 2.632 1.00 0.00 H new ATOM 454 N HIS A 591 5.687 -2.441 5.176 1.00 0.00 N ATOM 455 CA HIS A 591 4.972 -1.435 5.951 1.00 0.00 C ATOM 456 C HIS A 591 5.317 -1.542 7.434 1.00 0.00 C ATOM 457 O HIS A 591 5.217 -0.565 8.175 1.00 0.00 O ATOM 458 CB HIS A 591 3.464 -1.592 5.751 1.00 0.00 C ATOM 459 CG HIS A 591 2.739 -0.293 5.586 1.00 0.00 C ATOM 460 ND1 HIS A 591 2.781 0.733 6.503 1.00 0.00 N ATOM 461 CD2 HIS A 591 1.939 0.137 4.578 1.00 0.00 C ATOM 462 CE1 HIS A 591 2.022 1.733 6.035 1.00 0.00 C ATOM 463 NE2 HIS A 591 1.489 1.421 4.869 1.00 0.00 N ATOM 0 H HIS A 591 5.103 -3.207 4.840 1.00 0.00 H new ATOM 0 HA HIS A 591 5.279 -0.450 5.598 1.00 0.00 H new ATOM 0 HB2 HIS A 591 3.286 -2.211 4.872 1.00 0.00 H new ATOM 0 HB3 HIS A 591 3.047 -2.124 6.606 1.00 0.00 H new ATOM 0 HD1 HIS A 591 3.298 0.732 7.382 1.00 0.00 H new ATOM 0 HD2 HIS A 591 1.691 -0.427 3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 591 1.867 2.672 6.546 1.00 0.00 H new ATOM 471 N THR A 592 5.723 -2.739 7.858 1.00 0.00 N ATOM 472 CA THR A 592 6.087 -2.990 9.253 1.00 0.00 C ATOM 473 C THR A 592 5.093 -2.345 10.216 1.00 0.00 C ATOM 474 O THR A 592 5.246 -1.185 10.600 1.00 0.00 O ATOM 475 CB THR A 592 7.503 -2.481 9.541 1.00 0.00 C ATOM 476 OG1 THR A 592 7.773 -2.515 10.931 1.00 0.00 O ATOM 477 CG2 THR A 592 7.750 -1.066 9.063 1.00 0.00 C ATOM 0 H THR A 592 5.808 -3.555 7.251 1.00 0.00 H new ATOM 0 HA THR A 592 6.058 -4.068 9.410 1.00 0.00 H new ATOM 0 HB THR A 592 8.163 -3.150 8.989 1.00 0.00 H new ATOM 0 HG1 THR A 592 8.682 -2.188 11.096 1.00 0.00 H new ATOM 0 HG21 THR A 592 8.773 -0.775 9.302 1.00 0.00 H new ATOM 0 HG22 THR A 592 7.600 -1.015 7.985 1.00 0.00 H new ATOM 0 HG23 THR A 592 7.055 -0.388 9.558 1.00 0.00 H new ATOM 485 N GLY A 593 4.073 -3.105 10.601 1.00 0.00 N ATOM 486 CA GLY A 593 3.069 -2.594 11.514 1.00 0.00 C ATOM 487 C GLY A 593 2.205 -3.693 12.102 1.00 0.00 C ATOM 488 O GLY A 593 2.127 -3.845 13.321 1.00 0.00 O ATOM 0 H GLY A 593 3.924 -4.067 10.296 1.00 0.00 H new ATOM 0 HA2 GLY A 593 3.560 -2.051 12.322 1.00 0.00 H new ATOM 0 HA3 GLY A 593 2.435 -1.880 10.989 1.00 0.00 H new ATOM 492 N GLU A 594 1.554 -4.460 11.233 1.00 0.00 N ATOM 493 CA GLU A 594 0.691 -5.551 11.672 1.00 0.00 C ATOM 494 C GLU A 594 1.198 -6.891 11.150 1.00 0.00 C ATOM 495 O GLU A 594 1.186 -7.892 11.866 1.00 0.00 O ATOM 496 CB GLU A 594 -0.744 -5.316 11.198 1.00 0.00 C ATOM 497 CG GLU A 594 -1.777 -6.135 11.954 1.00 0.00 C ATOM 498 CD GLU A 594 -2.291 -7.312 11.149 1.00 0.00 C ATOM 499 OE1 GLU A 594 -1.472 -8.175 10.770 1.00 0.00 O ATOM 500 OE2 GLU A 594 -3.513 -7.370 10.897 1.00 0.00 O ATOM 0 H GLU A 594 1.608 -4.346 10.221 1.00 0.00 H new ATOM 0 HA GLU A 594 0.707 -5.577 12.762 1.00 0.00 H new ATOM 0 HB2 GLU A 594 -0.984 -4.258 11.303 1.00 0.00 H new ATOM 0 HB3 GLU A 594 -0.810 -5.554 10.136 1.00 0.00 H new ATOM 0 HG2 GLU A 594 -1.338 -6.499 12.883 1.00 0.00 H new ATOM 0 HG3 GLU A 594 -2.615 -5.493 12.228 1.00 0.00 H new ATOM 507 N LYS A 595 1.643 -6.903 9.898 1.00 0.00 N ATOM 508 CA LYS A 595 2.154 -8.121 9.280 1.00 0.00 C ATOM 509 C LYS A 595 3.678 -8.161 9.336 1.00 0.00 C ATOM 510 O LYS A 595 4.317 -7.442 8.539 1.00 0.00 O ATOM 511 CB LYS A 595 1.679 -8.219 7.829 1.00 0.00 C ATOM 512 CG LYS A 595 1.121 -9.584 7.462 1.00 0.00 C ATOM 513 CD LYS A 595 0.401 -9.552 6.123 1.00 0.00 C ATOM 514 CE LYS A 595 1.265 -10.127 5.012 1.00 0.00 C ATOM 515 NZ LYS A 595 0.488 -10.344 3.760 1.00 0.00 N ATOM 516 OXT LYS A 595 4.219 -8.910 10.176 1.00 0.00 O ATOM 0 H LYS A 595 1.660 -6.083 9.291 1.00 0.00 H new ATOM 0 HA LYS A 595 1.767 -8.973 9.838 1.00 0.00 H new ATOM 0 HB2 LYS A 595 0.913 -7.464 7.655 1.00 0.00 H new ATOM 0 HB3 LYS A 595 2.512 -7.986 7.166 1.00 0.00 H new ATOM 0 HG2 LYS A 595 1.932 -10.311 7.422 1.00 0.00 H new ATOM 0 HG3 LYS A 595 0.432 -9.917 8.238 1.00 0.00 H new ATOM 0 HD2 LYS A 595 -0.527 -10.119 6.194 1.00 0.00 H new ATOM 0 HD3 LYS A 595 0.129 -8.525 5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 595 2.096 -9.450 4.811 1.00 0.00 H new ATOM 0 HE3 LYS A 595 1.696 -11.073 5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 595 1.113 -10.737 3.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 595 -0.290 -11.009 3.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 595 0.097 -9.438 3.432 1.00 0.00 H new TER 530 LYS A 595 HETATM 531 ZN ZN A 100 0.735 2.077 3.119 1.00 0.00 ZN